1 | !**************************************************************
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2 | !
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3 | ! This file contains the subroutines: setmvs,fndbrn
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4 | !
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5 | ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
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6 | ! Shura Hayryan, Chin-Ku
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7 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
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8 | ! Jan H. Meinke, Sandipan Mohanty
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9 | !
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10 | ! **************************************************************
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11 |
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12 |
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13 | subroutine setmvs(nml)
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14 |
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15 | ! ......................................................................
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16 | ! PURPOSE: 1. ORDER variables according to rules:
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17 | ! variables with same base: 1st comes TORSION (can be only
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18 | ! one with this base, since PHASE a. assumed to be FIXED),
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19 | ! after this, for atoms branching from this base:
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20 | ! for a b.angle & b.length with common primary moving
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21 | ! atom=branch atom - b.angle comes 1st
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22 | !
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23 | ! iorvr(i), i=i_fivr_ml,i_lavr_ml -> indices of ordered var.
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24 | !
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25 | ! 2. define NON-OVERLAPPING moving sets of atoms in molecule
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26 | ! 'nml' related to local variables
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27 | !
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28 | ! nmsml(i_ml) - number of moving sets per molecule
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29 | ! imsvr1(i_vr),imsvr2() - indices of 1st/last m.s for var. 'i_vr'
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30 | ! in 'latms1' & 'latms2'
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31 | ! latms1(i_ms),latms2() - range of atoms of i-th m.s
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32 | !
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33 | ! 3. define indices of next-following variables for each var.,
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34 | ! which complete its physical moving set ('added' variables)
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35 | !
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36 | ! nadml(i_ml) - number of 'added' var.s per molecule
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37 | ! iadvr1(i_vr),iadvr2() - indices of 1st/last 'added' var. for
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38 | ! var. 'i_vr' in 'ladvr'
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39 | ! ladvr() - indices of 'added' variables
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40 | !
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41 | ! 4. define index of corresponding variable for each atom
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42 | !
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43 | ! ! routine must be called successively for molecules 1 -> ntlml
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44 | !
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45 | ! CALLS: fndbrn, nursvr
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46 | ! ......................................................................
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47 |
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48 | include 'INCL.H'
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49 | ! ID of molecule
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50 | integer nml
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51 |
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52 | integer nursvr
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53 |
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54 | logical bb
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55 | integer mxh, lvw1h, lvw2h, l1h, l2h
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56 | parameter (mxh=10)
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57 | dimension lvw1h(mxh),lvw2h(mxh),l1h(mxh),l2h(mxh)
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58 |
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59 | integer ifivr, i, i1, ia, ib, ic, ifirs, ifiat, ko, ilaat, ii,
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60 | & ilars, ilavr, io, ir, irg1, is, it, iv, j, k, j1, jns,
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61 | & j2, j1s, ja, jb, jv, jo, l, i2, irg2, n, nad, nms,
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62 | & ntlvr
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63 |
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64 | ntlvr=nvrml(nml)
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65 |
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66 | if (nml.eq.1) then
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67 | imsml1(1)=1
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68 | nms=0
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69 | iadml1(1)=1
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70 | nad=0
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71 | else
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72 | imsml1(nml)=imsml1(nml-1)+nmsml(nml-1)
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73 | nms=imsml1(nml)-1
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74 | iadml1(nml)=iadml1(nml-1)+nadml(nml-1)
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75 | nad=iadml1(nml)-1
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76 | endif
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77 |
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78 | if (ntlvr.eq.0) then
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79 | write (logString, '(a,i4)')
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80 | & ' setmvs> No variables defined in molecule #',nml
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81 | nmsml(nml)=0
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82 | nadml(nml)=0
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83 | return
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84 | endif
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85 | ! _________________ Take index of primary atom for each variable
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86 | ! (i.e. index of atom moved by variable) to
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87 | ! sort variables, handling variables with same base:
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88 | ! modify indices to obtain appropriate order
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89 |
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90 | ifirs=irsml1(nml)
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91 | ilars=irsml2(nml)
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92 |
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93 | ifivr=ivrml1(nml)
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94 | ilavr=ifivr+ntlvr-1
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95 | ifiat=iatrs1(ifirs)
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96 | ilaat=iatrs2(ilars)
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97 |
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98 | do n=ifirs,ilars ! ______________________ Residues
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99 | ib=ivrrs1(n)
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100 | do i=ib,ib+nvrrs(n)-1 ! _________________ Variables
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101 | ia=iatvr(i)
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102 | io=iowat(ia) ! ('ia' cannot be 1st atom of 'nml')
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103 | it=ityvr(i)
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104 | if (it.eq.3) then ! torsion
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105 | do j=1,nbdat(io)
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106 | ii=ibdat(j,io)
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107 | if (iowat(ii).eq.io) ia=min(ia,ii)
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108 | enddo
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109 | iadvr1(i)=ia*10
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110 | elseif (it.eq.2) then ! bond angle
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111 | iadvr1(i)=ia*10+1
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112 | elseif (it.eq.1) then ! bond length
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113 | iadvr1(i)=ia*10+2
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114 | endif
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115 | iorvr(i)=i ! (initialize for sorting)
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116 | enddo ! ... Variables
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117 | enddo ! ... Residues
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118 | ! ___________________________________ Sort variables in ascending order
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119 | ! (i.e. from start of molecule/base of branches)
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120 | ! array 'iorvr' gives indices of (1st,2nd, ... ,n-th) variables;
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121 | ! as can be found in arrays for variables (example: ityvr(iorvr())
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122 | k=ilavr
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123 | l=ifivr+ntlvr/2
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124 | ii=ifivr-1
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125 | 1 if (l.gt.ifivr) then
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126 | l=l-1
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127 | io=iorvr(l)
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128 | n=iadvr1(io)
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129 | else
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130 | io=iorvr(k)
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131 | n=iadvr1(io)
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132 | iorvr(k)=iorvr(ifivr)
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133 | k=k-1
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134 | if (k.eq.ifivr) then
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135 | iorvr(k)=io
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136 | goto 2
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137 | endif
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138 | endif
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139 | i=l
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140 | j=l+l-ii
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141 | do while (j.le.k)
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142 | ! if (j.lt.k.and.iadvr1(iorvr(j)).lt.iadvr1(iorvr(j+1))) j=j+1
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143 | if (j.lt.k) then
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144 | if (iadvr1(iorvr(j)).lt.iadvr1(iorvr(j+1))) then
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145 | j = j + 1
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146 | end if
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147 | end if
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148 | if (n.lt.iadvr1(iorvr(j))) then
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149 | iorvr(i)=iorvr(j)
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150 | i=j
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151 | j=j+j-ii
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152 | else
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153 | j=k+1
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154 | endif
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155 | enddo
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156 | iorvr(i)=io
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157 | goto 1
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158 | ! ______________________________ Find non-overlapping ranges of atoms (moving
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159 | ! sets) for each variable
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160 | 2 nms=imsml1(nml)-1
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161 |
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162 | do io=ifivr,ilavr ! _____ Loop over variables in 'ascendent' order
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163 | iv=iorvr(io)
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164 | ir=nursvr(iv) ! residue for variable 'iv'
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165 | ia=iatvr(iv) ! primary mov. atom
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166 | ib=iowat(ia) ! base
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167 | ! __________________________ First, determine complete mov. set for 'iv'
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168 | it=ityvr(iv)
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169 | if (it.eq.3) then ! torsion
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170 | i1=0
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171 | do i=1,nbdat(ib)
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172 | j=ibdat(i,ib)
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173 | if (iowat(j).eq.ib) then ! excl. ring
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174 | call fndbrn(nml,ir,j,k,irg1,irg2,bb)
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175 | if (bb) k=ilaat
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176 | if (i1.ne.0) then ! combine ranges
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177 | if (j.gt.(i2+1).or.k.lt.(i1-1)) then
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178 | write (logString, '(3a,/,2a,i4,a,i3)')
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179 | & ' setmvs> Cannot combine disjunct ranges of atom',
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180 | & ' indices for torsion ',nmvr(iv),' in residue ',
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181 | & seq(ir),ir,' of molecule # ',nml
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182 | stop
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183 | else
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184 | if (j.lt.i1) i1=j
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185 | if (k.gt.i2) i2=k
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186 | endif
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187 | else
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188 | i1=j
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189 | i2=k
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190 | endif
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191 | endif
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192 | enddo
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193 | elseif (it.eq.2.or.it.eq.1) then ! b. angle, b. length
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194 | i1=ia
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195 | call fndbrn(nml,ir,i1,i2,irg1,irg2,bb)
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196 | if (bb) i2=ilaat
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197 | endif
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198 |
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199 | if ((nms+1).gt.mxms) then
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200 | write (logString, '(a,i4,a,i5)') ' setmvs> Molecule # ',nml,
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201 | & ': Number of moving sets > ',mxms
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202 | stop
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203 | endif
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204 |
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205 | imsvr1(iv)=nms+1 ! index of 1st
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206 | imsvr2(iv)=nms+1 ! & last m.s for var. 'iv'
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207 |
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208 | ! ______________ Next, exclude overlaps between mov. set for 'iv' and the
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209 | ! m.s. for 'previous' variables by reducing/splitting those
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210 |
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211 | do jo=ifivr,io-1 ! prev. variables ...
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212 | jv=iorvr(jo)
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213 |
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214 | j1s=imsvr1(jv) ! index of 1st m.s. for 'jv'
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215 | jns=imsvr2(jv)-j1s+1 ! # of m.s. for 'jv'
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216 |
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217 | j=j1s
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218 | do while (j.lt.(j1s+jns)) ! while there are m.s. for 'jv'
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219 | j1=latms1(j) ! 1st &
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220 | j2=latms2(j) ! last atom of m.s. 'j'
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221 | if (i1.le.j2.and.i2.ge.j1) then ! Overlap
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222 | ja=0
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223 | if (i1.gt.j1) then
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224 | if (i2.gt.j2) goto 6
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225 | ja=1
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226 | latms2(j)=i1-1
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227 | endif
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228 | if (i2.lt.j2) then
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229 | if (i1.lt.j1) goto 6
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230 | if (ja.gt.0) then ! +1 moving set
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231 | nms=nms+1
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232 | if (nms.gt.mxms) then
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233 | write (logString, '(a,i4,a,i5)')
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234 | & ' setmvs> Molecule # ',
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235 | & nml,': Number of moving sets > ',mxms
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236 | stop
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237 | endif
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238 | jns=jns+1
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239 | do k=nms,j+2,-1 ! shift ranges of m.s.
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240 | latms1(k)=latms1(k-1)
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241 | latms2(k)=latms2(k-1)
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242 | enddo
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243 | do ko=jo+1,io
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244 | k=iorvr(ko)
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245 | imsvr1(k)=imsvr1(k)+1
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246 | imsvr2(k)=imsvr2(k)+1
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247 | enddo
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248 | latms2(j+1)=j2
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249 | endif
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250 | latms1(j+ja)=i2+1
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251 | ja=ja+1
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252 | endif
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253 | if (ja.eq.0) then ! -1 moving set
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254 | nms=nms-1
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255 | jns=jns-1
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256 | do k=j,nms
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257 | latms1(k)=latms1(k+1)
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258 | latms2(k)=latms2(k+1)
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259 | enddo
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260 | do ko=jo+1,io
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261 | k=iorvr(ko)
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262 | imsvr1(k)=imsvr1(k)-1
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263 | imsvr2(k)=imsvr2(k)-1
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264 | enddo
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265 | else
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266 | j=j+ja
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267 | endif
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268 | else ! No overlap
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269 | j=j+1
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270 | endif
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271 | enddo ! mov. sets for 'jv'
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272 | imsvr2(jv)=j1s+jns-1
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273 |
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274 | enddo ! prev. variables
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275 | ! _______________________________ Finally, add moving set for 'iv'
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276 | nms=nms+1
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277 | latms1(nms)=i1
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278 | latms2(nms)=i2
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279 | enddo ! variables
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280 | nmsml(nml)=nms-imsml1(nml)+1
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281 | ! _____________________________ Determine index of moving set for each atom
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282 | do ia=ifiat,ilaat
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283 | ixmsat(ia)=0
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284 | enddo
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285 | do is=imsml1(nml),nms
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286 | do ia=latms1(is),latms2(is)
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287 | ixmsat(ia)=is
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288 | enddo
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289 | enddo
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290 | ! _____________________________ Determine indices of variables which moving
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291 | ! set sets have to be added (=are related) to
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292 | ! those of a given variable
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293 |
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294 | i=iorvr(ifivr) ! initialize index of CURRENT var.
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295 | ii=imsvr1(i) ! -"- index of its 1st m.s
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296 |
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297 | do io=ifivr,ilavr-1 ! ________ loop over variables
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298 |
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299 | ic=i ! save index of CURRENT var.
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300 | ia=iatvr(i) ! ist primar.mv.atom
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301 | ib=iowat(ia) ! its base
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302 | it=ityvr(i) ! its type
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303 | is=ii ! index of its 1st m.s
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304 |
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305 | n=nad+1
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306 | iadvr1(i)=n ! # of its 1st 'added' var.
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307 |
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308 | i=iorvr(io+1) ! index of next-in-order var.
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309 | ii=imsvr1(i) ! index of its 1st m.s
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310 |
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311 | do jo=io+1,ilavr ! ______ over following-in-order var.
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312 | j=iorvr(jo) ! index of var.
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313 | ja=iatvr(j) ! its prim.mv.at
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314 | jb=iowat(ja) ! its base
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315 |
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316 | ! _______________ current var. is torsion & shares base with var. 'j'
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317 | if (it.eq.3.and.jb.eq.ib) then
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318 | do k=n,nad ! ? has this branch been registered before ?
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319 | if (iatvr(ladvr(k)).eq.ja) goto 3
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320 | enddo
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321 | nad=nad+1
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322 | if (nad.gt.mxvr) then
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323 | write (logString, '(a,i4,a,i5)') ' setmvs> Molecule # ',
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324 | & nml,
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325 | & ': Number of added variables > ',mxvr
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326 | stop
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327 | endif
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328 | ladvr(nad)=j ! save index of 'added' variable
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329 | endif
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330 |
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331 | 3 if (is.lt.ii) then ! _____ current var. has any m.s:
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332 | do k=is,ii-1 ! ? base of var. 'j' within m.s ?
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333 | if (latms1(k).le.jb.and.jb.le.latms2(k)) then
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334 | do l=n,nad
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335 | if (iatvr(ladvr(l)).eq.ja) goto 4
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336 | enddo
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337 | nad=nad+1
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338 | if (nad.gt.mxvr) then
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339 | write (logString, '(a,i4,a,i5)')
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340 | & ' setmvs> Molecule # ',nml,
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341 | & ': Number of added variables > ',mxvr
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342 | stop
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343 | endif
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344 | ladvr(nad)=j
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345 | endif
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346 | 4 enddo
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347 | else ! _____ current var. has no m.s:
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348 | if (ja.eq.ia) then ! ? share prim.mv.at with var. 'j' ?
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349 | do k=n,nad
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350 | if (iatvr(ladvr(k)).eq.ja) goto 5
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351 | enddo
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352 | nad=nad+1
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353 | if (nad.gt.mxvr) then
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354 | write (logString, '(a,i4,a,i5)') ' setmvs> Molecule # ',
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355 | & nml,
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356 | & ': Number of added variables > ',mxvr
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357 | stop
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358 | endif
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359 | ladvr(nad)=j
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360 | endif
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361 | endif
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362 | 5 enddo ! ... following-in-order variables
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363 | iadvr2(ic)=nad ! last 'added' var. for current var.
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364 | enddo ! ... variables
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365 |
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366 | iadvr1(i)=nad+1 ! don't forget last variable
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367 | iadvr2(i)=nad
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368 |
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369 | nadml(nml)=nad-iadml1(nml)+1
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370 | ! _____________________________________ Summary
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371 | ! do io=ilavr,ifivr,-1
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372 | ! iv=iorvr(io)
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373 | ! ib=iowat(iatvr(iv))
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374 | ! i1s=imsvr1(iv)
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375 | ! i2s=imsvr2(iv)
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376 | ! if (i1s.le.i2s) then
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377 | ! do i=i1s,i2s
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378 | ! i1=latms1(i)
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379 | ! i2=latms2(i)
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380 | ! if (i.eq.i1s) then
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381 | ! write (logString, '(a,i3,7a,i4,3a,i4,a)') 'res # ',nursvr(iv),
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382 | ! # ' var: ',nmvr(iv),' base:',nmat(ib),' atoms= ',
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383 | ! # nmat(i1),'(',i1,') - ',nmat(i2),'(',i2,')'
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384 | ! else
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385 | ! write (logString, '(39x,2a,i4,3a,i4,a)')
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386 | ! # nmat(i1),'(',i1,') - ',nmat(i2),'(',i2,')'
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387 | ! endif
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388 | ! enddo
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389 | ! else
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390 | ! write (logString, '(a,i3,5a)') 'res # ',nursvr(iv),
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391 | ! # ' var: ',nmvr(iv),' base:',nmat(ib),' No atoms'
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392 | ! endif
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393 | ! i1a=iadvr1(iv)
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394 | ! i2a=iadvr2(iv)
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395 | ! if (i1a.le.i2a) then
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396 | ! write (logString, '(a,30(1x,a))') ' Depending variables:',
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397 | ! # (nmvr(ladvr(i)),i=i1a,i2a)
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398 | ! else
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399 | ! write (logString, '(a)') ' No dep. variables'
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400 | ! endif
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401 | ! enddo
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402 | ! _____________________________________ Summary - End
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403 |
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404 | return
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405 |
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406 | 6 write (logString, '(a,i4,/,2(a,i5),a)')
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407 | & ' setmvs> Error in atom numbering of molecule # ',nml,
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408 | & ': atom ranges for variables # ',iv,' and # ',jv,
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409 | & ' overlap only PARTLY'
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410 | stop
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411 |
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412 | end
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413 | ! *******************************************************
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414 | subroutine fndbrn(nml,nrs,ifirg,ilarg,irg1,irg2,bb)
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415 |
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416 | ! .........................................................
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417 | ! PURPOSE: determine range [ifirg,ilarg] of atom indices
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418 | ! for branch starting from atom 'ifirg' of residue
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419 | ! 'nrs' in molecule 'nml'
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420 | ! OUTPUT: BB - .t. if 'ifirg' is a backbone atom
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421 | ! IRG1 & IRG2 - atom indices of ring-closing bond,
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422 | ! if 'ifirg' is INSIDE a ring, but NOT
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423 | ! its 1st atom ( in 'multiple' rings
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424 | ! only LAST closing bond is given !)
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425 | !
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426 | ! CALLS: none
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427 | !
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428 | ! .........................................................
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429 |
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430 | include 'INCL.H'
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431 |
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432 | integer nml, nrs, ifirg, ilarg, irg1, irg2
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433 |
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434 | logical bb
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435 | integer ibd
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436 | dimension ibd(4)
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437 |
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438 | integer i, ib, ila, ifi, il, ixt, k, j, jb
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439 |
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440 | ilarg=ifirg
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441 |
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442 | bb=.false.
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443 | irg1=0
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444 |
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445 | ifi=iatrs1(nrs)
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446 | ila=iatrs2(nrs)
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447 | ixt=ixatrs(nrs)
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448 |
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449 | if (ifirg.eq.ifi) then ! = 1st mainchain atom
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450 | bb=.true.
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451 | if (nrs.ne.irsml1(nml)) then
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452 | ilarg=ila
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453 | else ! 1st residue of 'nml'
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454 |
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455 | ibd(1)=iowat(ifirg)
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456 | ibd(2)=ibdat(1,ifirg)
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457 | ibd(3)=ibdat(2,ifirg)
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458 | ibd(4)=ibdat(3,ifirg)
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459 |
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460 | il=0
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461 | do i=1,nbdat(ifirg)+1
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462 | ib=ibd(i)
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463 | if (ib.gt.il.and.iowat(ib).eq.ifirg) il=ib
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464 | enddo
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465 | if (il.gt.0) ilarg=il-1
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466 | endif
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467 | else
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468 | if (ifirg.eq.ixt) bb=.true.
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469 | do i=1,nbdat(ifirg) ! ______________ check bonds
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470 | ib=ibdat(i,ifirg)
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471 | if (iowat(ib).eq.ifirg) then ! branch
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472 | do j=ib,ila
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473 | if (j.gt.ib.and.iowat(j).lt.ib) goto 1
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474 | if (j.eq.ixt) bb=.true.
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475 | do k=1,nbdat(j)
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476 | jb=ibdat(k,j)
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477 | if (jb.lt.ifirg) then ! ring
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478 | irg1=j
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479 | irg2=jb
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480 | endif
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481 | enddo
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482 | ilarg=j
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483 | enddo ! ... branch atoms
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484 | elseif (ib.lt.ifirg) then ! ring
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485 | irg1=ifirg
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486 | irg2=ib
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487 | endif
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488 | 1 enddo ! ... bonds
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489 | endif
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490 |
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491 | return
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492 | end
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493 |
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